REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k72_1_A DATA FIRST_RESID 1 DATA SEQUENCE YGcLDRIFVc TSWARKGFcD VRQRLMKRLc PRScDFc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 1 Y C 0.000 175.910 175.900 0.017 0.000 1.272 1 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 1 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 2 G N -2.007 106.941 108.800 0.246 0.000 2.935 2 G HA2 -0.214 3.804 3.960 0.097 0.000 0.213 2 G HA3 -0.214 3.810 3.960 0.106 0.000 0.213 2 G C -1.523 173.434 174.900 0.095 0.000 0.984 2 G CA -0.033 45.141 45.100 0.123 0.000 0.790 2 G HN 0.464 8.924 8.290 0.282 0.000 0.538 3 c N 2.193 120.862 118.600 0.115 0.000 2.262 3 c HA -0.191 4.443 4.570 0.107 0.000 0.410 3 c C -0.949 173.166 174.090 0.041 0.000 1.495 3 c CA 1.025 57.406 56.329 0.085 0.000 1.410 3 c CB -0.935 41.619 42.510 0.074 0.000 2.542 3 c HN -0.224 8.110 8.230 0.174 0.000 0.624 4 L N 6.953 128.202 121.223 0.043 0.000 2.562 4 L HA 0.352 4.689 4.340 -0.005 0.000 0.266 4 L C -2.522 174.359 176.870 0.018 0.000 0.949 4 L CA -0.300 54.548 54.840 0.014 0.000 0.879 4 L CB 3.204 45.269 42.059 0.010 0.000 1.278 4 L HN -0.202 8.066 8.230 0.063 0.000 0.404 5 D N 2.911 123.309 120.400 -0.003 0.000 2.478 5 D HA 0.316 5.144 4.640 0.037 -0.166 0.263 5 D C -0.045 176.236 176.300 -0.032 0.000 1.153 5 D CA -0.840 53.160 54.000 0.000 0.000 1.038 5 D CB 1.895 42.686 40.800 -0.016 0.000 1.120 5 D HN -0.057 8.297 8.370 -0.026 0.000 0.564 6 R N -4.693 115.792 120.500 -0.026 0.000 2.544 6 R HA 0.299 4.601 4.340 -0.063 0.000 0.426 6 R C -0.590 175.679 176.300 -0.052 0.000 0.943 6 R CA -0.102 55.974 56.100 -0.040 0.000 1.162 6 R CB 0.594 30.892 30.300 -0.003 0.000 1.588 6 R HN -0.046 8.224 8.270 0.000 0.000 0.563 7 I N -4.823 115.695 120.570 -0.086 0.000 3.195 7 I HA 0.354 4.489 4.170 -0.058 0.000 0.313 7 I C -1.851 174.172 176.117 -0.156 0.000 1.237 7 I CA -1.539 59.705 61.300 -0.093 0.000 0.963 7 I CB 2.591 40.551 38.000 -0.068 0.000 1.278 7 I HN -0.556 7.596 8.210 -0.097 0.000 0.460 8 F N 0.496 120.323 119.950 -0.205 0.000 2.661 8 F HA 0.315 4.733 4.527 -0.183 0.000 0.306 8 F C -0.074 175.510 175.800 -0.360 0.000 1.094 8 F CA -1.366 56.502 58.000 -0.221 0.000 1.254 8 F CB 1.155 40.063 39.000 -0.154 0.000 1.040 8 F HN -0.027 8.291 8.300 0.030 0.000 0.562 9 V N 1.172 120.859 119.914 -0.378 0.000 3.416 9 V HA 0.097 3.885 4.120 -0.554 0.000 0.334 9 V C -0.184 175.147 176.094 -1.271 0.000 1.271 9 V CA 0.089 61.882 62.300 -0.845 0.000 1.274 9 V CB -1.468 29.689 31.823 -1.109 0.000 1.153 9 V HN -0.264 7.628 8.190 -0.396 0.061 0.433 10 c N 0.038 118.282 118.600 -0.594 0.000 2.522 10 c HA -0.078 4.333 4.570 -0.265 0.000 0.280 10 c C 1.786 175.800 174.090 -0.127 0.000 1.303 10 c CA 1.525 57.678 56.329 -0.293 0.000 1.709 10 c CB -0.288 42.176 42.510 -0.077 0.000 2.071 10 c HN 0.215 8.148 8.230 -0.310 0.111 0.492 11 T N 2.654 117.160 114.554 -0.080 0.000 2.680 11 T HA -0.466 3.895 4.350 0.019 0.000 0.268 11 T C 1.782 176.471 174.700 -0.018 0.000 1.033 11 T CA 5.153 67.240 62.100 -0.021 0.000 1.152 11 T CB -0.500 68.353 68.868 -0.025 0.000 0.859 11 T HN 0.334 8.542 8.240 -0.054 0.000 0.452 12 S N 0.892 116.528 115.700 -0.106 0.000 2.387 12 S HA -0.197 4.292 4.470 0.031 0.000 0.226 12 S C 0.996 175.716 174.600 0.201 0.000 1.026 12 S CA 2.804 60.998 58.200 -0.011 0.000 0.972 12 S CB -0.300 62.828 63.200 -0.121 0.000 0.814 12 S HN 0.272 8.436 8.310 -0.229 0.009 0.477 13 W N -0.236 121.057 121.300 -0.010 0.000 2.409 13 W HA -0.074 4.765 4.660 0.299 0.000 0.299 13 W C 1.613 178.242 176.519 0.184 0.000 1.203 13 W CA 0.031 57.409 57.345 0.055 0.000 1.298 13 W CB -0.522 28.642 29.460 -0.495 0.000 1.127 13 W HN -0.943 7.044 8.180 -0.162 0.096 0.528 14 A N -0.969 122.047 122.820 0.326 0.000 1.917 14 A HA -0.114 4.352 4.320 0.243 0.000 0.219 14 A C 2.331 180.027 177.584 0.187 0.000 1.182 14 A CA 2.648 54.818 52.037 0.222 0.000 0.633 14 A CB -0.477 18.600 19.000 0.128 0.000 0.819 14 A HN 0.713 8.894 8.150 0.249 0.118 0.448 15 R N -3.581 117.021 120.500 0.170 0.000 2.310 15 R HA -0.019 4.384 4.340 0.105 0.000 0.202 15 R C 0.713 177.108 176.300 0.159 0.000 0.933 15 R CA 1.451 57.629 56.100 0.131 0.000 1.054 15 R CB -0.164 30.193 30.300 0.095 0.000 0.985 15 R HN -0.550 7.814 8.270 0.169 0.007 0.489 16 K N -1.073 119.472 120.400 0.242 0.000 2.358 16 K HA 0.042 4.466 4.320 0.173 0.000 0.197 16 K C 0.112 176.819 176.600 0.178 0.000 1.025 16 K CA -0.691 55.740 56.287 0.240 0.000 1.104 16 K CB 0.391 33.133 32.500 0.405 0.000 0.855 16 K HN -0.152 8.050 8.250 0.308 0.233 0.531 17 G N -2.296 106.613 108.800 0.182 0.000 2.141 17 G HA2 -0.387 3.637 3.960 0.107 0.000 0.242 17 G HA3 -0.387 3.604 3.960 0.052 0.000 0.242 17 G C 0.070 175.036 174.900 0.111 0.000 0.982 17 G CA 0.116 45.281 45.100 0.108 0.000 0.662 17 G HN -0.436 7.924 8.290 0.211 0.057 0.527 18 F N 0.715 120.715 119.950 0.085 0.000 2.307 18 F HA -0.282 4.224 4.527 -0.036 0.000 0.301 18 F C 0.023 175.911 175.800 0.148 0.000 1.076 18 F CA 3.984 62.016 58.000 0.053 0.000 1.383 18 F CB 0.458 39.512 39.000 0.089 0.000 1.055 18 F HN -0.457 8.062 8.300 0.448 0.049 0.526 19 c N -4.323 114.491 118.600 0.356 0.000 2.480 19 c HA -0.072 4.901 4.570 0.672 0.000 0.317 19 c C -0.180 174.079 174.090 0.281 0.000 1.300 19 c CA -0.336 56.218 56.329 0.374 0.000 1.706 19 c CB -2.477 40.118 42.510 0.142 0.000 1.840 19 c HN 0.136 8.500 8.230 0.303 0.048 0.596 20 D N -0.856 119.648 120.400 0.173 0.000 2.017 20 D HA 0.206 5.079 4.640 0.130 -0.154 0.336 20 D C 0.871 177.184 176.300 0.021 0.000 1.104 20 D CA 1.279 55.337 54.000 0.098 0.000 0.965 20 D CB 2.407 43.244 40.800 0.062 0.000 1.864 20 D HN 0.026 8.297 8.370 0.134 0.179 0.538 21 V N -3.049 116.837 119.914 -0.048 0.000 2.908 21 V HA 0.310 4.380 4.120 -0.082 0.000 0.240 21 V C 0.994 176.963 176.094 -0.209 0.000 1.117 21 V CA 1.470 63.698 62.300 -0.120 0.000 1.133 21 V CB 1.451 33.187 31.823 -0.146 0.000 0.857 21 V HN -0.033 8.128 8.190 -0.049 0.000 0.478 22 R N -0.582 119.708 120.500 -0.350 0.000 2.362 22 R HA 0.242 4.352 4.340 -0.383 0.000 0.227 22 R C 1.614 177.795 176.300 -0.198 0.000 0.905 22 R CA -0.870 54.936 56.100 -0.489 0.000 1.067 22 R CB 0.012 29.465 30.300 -1.412 0.000 1.078 22 R HN -0.577 7.481 8.270 -0.354 0.000 0.516 23 Q N 0.296 120.067 119.800 -0.048 0.000 2.197 23 Q HA -0.489 3.985 4.340 0.134 -0.053 0.211 23 Q C 1.390 177.226 176.000 -0.272 0.000 0.993 23 Q CA 3.085 58.862 55.803 -0.043 0.000 0.883 23 Q CB -1.205 27.595 28.738 0.103 0.000 0.916 23 Q HN 0.280 8.470 8.270 -0.033 0.060 0.418 24 R N -0.112 120.270 120.500 -0.197 0.000 2.174 24 R HA -0.297 3.917 4.340 -0.209 0.000 0.253 24 R C 1.741 177.944 176.300 -0.162 0.000 1.165 24 R CA 2.635 58.625 56.100 -0.185 0.000 0.984 24 R CB -0.467 29.755 30.300 -0.130 0.000 0.873 24 R HN 0.049 8.214 8.270 -0.151 0.014 0.456 25 L N -3.378 117.775 121.223 -0.116 0.000 2.357 25 L HA 0.091 4.392 4.340 -0.065 0.000 0.211 25 L C 1.065 177.919 176.870 -0.026 0.000 1.075 25 L CA 1.689 56.495 54.840 -0.058 0.000 0.830 25 L CB 0.942 42.987 42.059 -0.024 0.000 0.996 25 L HN 0.215 8.226 8.230 -0.112 0.152 0.467 26 M N -0.061 119.552 119.600 0.022 0.000 2.394 26 M HA -0.413 4.150 4.480 0.138 0.000 0.264 26 M C 1.769 178.061 176.300 -0.014 0.000 1.073 26 M CA 2.923 58.294 55.300 0.120 0.000 1.111 26 M CB -0.118 32.713 32.600 0.384 0.000 1.401 26 M HN -0.454 7.772 8.290 0.038 0.087 0.448 27 K N -1.361 118.798 120.400 -0.401 0.000 2.034 27 K HA -0.346 3.395 4.320 -0.966 0.000 0.214 27 K C 0.988 177.542 176.600 -0.077 0.000 1.051 27 K CA 3.314 59.289 56.287 -0.520 0.000 0.931 27 K CB -0.037 32.160 32.500 -0.504 0.000 0.715 27 K HN 0.442 8.299 8.250 -0.436 0.131 0.446 28 R N -5.323 115.150 120.500 -0.046 0.000 2.282 28 R HA -0.000 4.362 4.340 0.038 0.000 0.195 28 R C 2.017 178.350 176.300 0.055 0.000 0.909 28 R CA 1.156 57.267 56.100 0.018 0.000 1.039 28 R CB 0.053 30.351 30.300 -0.003 0.000 1.015 28 R HN -0.621 7.600 8.270 -0.082 0.000 0.513 29 L N -0.719 120.548 121.223 0.072 0.000 2.034 29 L HA -0.069 4.330 4.340 0.098 0.000 0.203 29 L C -0.175 176.785 176.870 0.150 0.000 1.074 29 L CA 2.587 57.498 54.840 0.119 0.000 0.748 29 L CB 1.126 43.273 42.059 0.146 0.000 0.905 29 L HN -0.664 7.504 8.230 0.048 0.091 0.439 30 c N -3.488 115.233 118.600 0.201 0.000 3.498 30 c HA 0.360 5.001 4.570 0.118 0.000 0.218 30 c C -2.759 171.482 174.090 0.252 0.000 1.284 30 c CA -2.364 54.078 56.329 0.189 0.000 1.343 30 c CB -0.670 41.971 42.510 0.218 0.000 1.825 30 c HN -0.293 7.956 8.230 0.220 0.113 0.518 31 P HA -0.058 4.718 4.420 0.593 0.000 0.233 31 P C 1.585 178.971 177.300 0.144 0.000 1.167 31 P CA 1.337 64.630 63.100 0.321 0.000 0.770 31 P CB 0.422 32.285 31.700 0.272 0.000 0.837 32 R N -3.654 116.898 120.500 0.087 0.000 2.075 32 R HA -0.229 4.119 4.340 0.014 0.000 0.232 32 R C 1.292 177.596 176.300 0.007 0.000 1.126 32 R CA 3.198 59.312 56.100 0.023 0.000 0.963 32 R CB -0.767 29.529 30.300 -0.007 0.000 0.858 32 R HN 0.172 8.444 8.270 0.093 0.053 0.435 33 S N -0.661 115.058 115.700 0.031 0.000 2.325 33 S HA -0.145 4.330 4.470 0.007 0.000 0.213 33 S C 1.444 176.029 174.600 -0.025 0.000 1.031 33 S CA 2.387 60.600 58.200 0.023 0.000 0.984 33 S CB 0.320 63.561 63.200 0.069 0.000 0.939 33 S HN -0.350 7.998 8.310 0.062 0.000 0.438 34 c N -1.119 117.464 118.600 -0.029 0.000 2.430 34 c HA -0.134 4.324 4.570 -0.186 0.000 0.288 34 c C -0.877 172.883 174.090 -0.550 0.000 1.448 34 c CA 1.083 57.237 56.329 -0.292 0.000 1.784 34 c CB -1.368 40.963 42.510 -0.299 0.000 1.776 34 c HN -0.080 8.207 8.230 0.095 0.000 0.547 35 D N -2.536 117.681 120.400 -0.305 0.000 2.778 35 D HA -0.300 4.343 4.640 -0.089 -0.055 0.246 35 D C -0.941 175.192 176.300 -0.278 0.000 1.107 35 D CA 1.069 54.937 54.000 -0.221 0.000 0.732 35 D CB -1.784 38.899 40.800 -0.196 0.000 1.055 35 D HN -0.261 7.795 8.370 -0.139 0.231 0.429 36 F N -3.371 116.613 119.950 0.057 0.000 2.645 36 F HA 0.046 4.604 4.527 0.052 0.000 0.300 36 F C 0.364 176.200 175.800 0.059 0.000 1.115 36 F CA -0.987 57.046 58.000 0.056 0.000 1.355 36 F CB -0.831 38.204 39.000 0.059 0.000 1.026 36 F HN -0.241 7.975 8.300 0.092 0.139 0.536 37 c N 0.000 118.713 118.600 0.188 0.000 2.653 37 c HA 0.000 4.676 4.570 0.177 0.000 0.325 37 c CA 0.000 56.435 56.329 0.177 0.000 1.963 37 c CB 0.000 42.605 42.510 0.158 0.000 2.134 37 c HN 0.000 8.206 8.230 0.117 0.094 0.568